C592-2643 Screening compound: 2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C592-2643 Screening compound: 2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
C592-2643 Screening compound: 2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-2643
2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C592-2643

Molecular Formula

C25H25N5O3S (C25 H25 N5 O3 S)

Compound Name

2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

IUPAC name

2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-124-triazol-3-yl}sulfanyl)-N-(23-dihydro-14-benzodioxin-6-yl)acetamide

SMILES

Cn1c(Cc(n2Cc3ccccc3)nnc2SCC(Nc(cc2)cc3c2OCCO3)=O)ccc1

InChI

InChI=1S/C25H25N5O3S/c1-29-11-5-8-20(29)15-23-27-28-25(30(23)16-18-6-3-2-4-7-18)34-17-24(31)26-19-9-10-21-22(14-19)33-13-12-32-21/h2-11,14H,12-13,15-17H2,1H3,(H,26,31)

InChI Key

BOFHMVAEXSOAIX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05902913

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.014

Distribution Coefficient, logD

3.014

Water Solubility, LogSw

-3.41

Polar Surface Area

66.816

Acid Dissociation Constant (pKa)

11.49

Base Dissociation Constant (pKb)

3.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

C592-2643 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C592-2643 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-2643?
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What is the minimum amount of C592-2643 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-2643
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-2643
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C592-2643 available by request